Mrv0541 02231218392D          

 24 27  0  0  1  0            999 V2000
   23.3972  -11.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3972  -12.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117  -12.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8261  -12.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8261  -11.4754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1117  -11.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5406  -12.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2550  -12.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2550  -11.4754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5406  -11.0629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9695  -11.0629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9695  -10.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2550   -9.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5406  -10.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7542  -11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2391  -10.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7542   -9.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6827  -12.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0558   -9.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0091   -9.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5406  -11.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8261  -10.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2550  -10.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0558  -11.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  1  1  0  0  0
 17 20  1  6  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07768

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
MUMGGOZAMZWBJJ-KZYORJDKSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3059699104444338e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92537613065009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52379863216175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839411233575452

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epitestosterone

> <SYNONYMS>
(17-alpha)-17-Hydroxyandrost-4-en-3-one; 17-alpha-Hydroxyandrost-4-en-3-one; 17-alpha-Testosterone; 17-Epitestosterone; 17alpha-cis-Testosterone; cis-Testosterone; Isotestosterone

$$$$